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Anion Doping Delays Nonradiative Electron–Hole Recombination in Cs-Based All-Inorganic Perovskites: Time Domain ab Initio Analysis
The Journal of Physical Chemistry Letters. 2022. Vol. 13. No. 49. P. 11375–11382.
Using time-domain density functional theory combined with nonadiabatic (NA) molecular dynamics, we demonstrate that composition engineering of the X-site anions has a strong influence on the nonradiative electron-hole recombination and thermodynamic stability of cesium-based all-inorganic perovskites. Partial substitution of iodine (I) with bromine (Br) and acetate (Ac) anions reduces the NA electron-vibrational coupling by minimizing the overlap between the electron and hole wave functions and suppressing atomic fluctuations. The doping also widens the energy gap to further reduce the NA coupling and to enhance the open-circuit voltage of perovskite solar cells. These factors increase the charge carrier lifetime by an order of magnitude and improve structural stability in the series CsPbI1.88BrAc0.12. > CsPbI2Br > CsPbI3. The fundamental atomistic insights into the influence of anion doping on the photophysical properties of the all-inorganic lead-halide perovskites guides design of efficient optoelectronic materials.
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 9 Article 094902
We derive the stress tensor of a flexible polymer solution within the Gaussian-chain self-consistent field theory (SCFT) without invoking the ground-state dominance (GSD) approximation. Starting from a covariant formulation of the single-chain partition function in a background metric, we obtain the symmetric stress tensor expressed through the full Edwards propagators. The result contains the local ...
Added: September 2, 2026
Belousov Y., Кискин М. А., Sidoruk A. et al., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580
Four new complexes [Ln(pfaa)3(H2O)2]n (Ln = Eu (1), Tb (2)) and [Ln2Cd2(pfaa)10 (phen)2(EtOH)2]·2MeCN (Ln = Eu (3), Tb (4), phen = 1,10-phenanthroline) based on pentaphorphenylacetic acid (Hpfaa) have been prepared and completely investigated. The structures of compounds 1 and 3 were studied by single crystal X-ray diffraction analysis: the isostructural complexes 1 and 2 represent ...
Added: August 26, 2026
Mazur D., Petr E. Brandyshev, Doronin S. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
Novikov A., New Journal of Chemistry 2026 Vol. 50 P. 13931–13957
The rational design of coinage metal nanocarriers requires a mechanistic understanding of metal-drug binding and predictive descriptors that translate molecular interactions into design rules. Using DFT (B3LYP-D3BJ/def2-TZVP, SMD water), we systematically investigated the binding of 5-fluorouracil (5-FU) and levodopa (l-DOPA) to neutral and cationic homo- and heteronuclear dimers of Au, Ag, and Cu (Au2, Ag2, ...
Added: August 12, 2026
Voropaeva D., S. Novikova, I. Stenina et al., Solid State Ionics 2026 Vol. 445 Article 117288
Composite gel polymer electrolytes based on a perfluorinated sulfonic acid cation-exchange MF-4SC membrane
containing surface-sulfonated nanoparticles of aluminum oxide, cerium (IV) oxide, and titanium oxide (sAl2O3,
sCeO2, and sTiO2, respectively) were prepared by casting from a dispersion in N,N-dimethylformamide and
plasticized with a 1,3-dioxolane/1,2-dimethoxyethane mixture. The influence of the filler nature on ionic conductivity,
solvent uptake, activation energy, lithium ...
Added: July 30, 2026
Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with the local moment tensor potential (MTP) and demonstrate that they ...
Added: July 22, 2026
Moshkina E., Molokeev M., Zolotov A. et al., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412
A wide series of substitutions in a subsystem of small radii cations M = Al, Cr, Fe, Ga, Sc is possible in rare-earth borates ReM3(BO3)4 with the huntite structure. However, the existence of these compounds where M = Mn still raises doubts. The study presents a synthetic approach developed in the framework of the flux method allowing for the required ...
Added: June 29, 2026
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
Laurinavichyute V., Levin E. E., Mironkova A. A. et al., Surfaces and Interfaces 2026 Vol. 81 Article 108389
In this work we characterize mixed Mo-W acidic deposition solutions with Mo content ranging from 0 to 100 mol.% by Raman and UV–Vis spectroscopy. The obtained distribution diagram of mixed isopolyanions allows one to explain the observed change in film deposition rate with increase in Mo content. It was found that the initial decrease in ...
Added: June 24, 2026
Filippova A. V., Yurchenko N. Y., Smirnov S. A. et al., Journal of Alloys and Compounds 2026 No. 1074 Article 189162
This study investigates the effects of post-processing heat treatment at 300–500 °C on the microstructure, hardness, and tensile properties of laser powder bed fusion (PBF-LB) processed Al-bronze processed with energy densities (ED) in the range of 125–938 J/mm3. In the as-printed state, sharp needle-like α + β′ laths form at lower ED whereas with increasing ED, the β′ ...
Added: June 12, 2026
Obijiofor O., Novikov A., New Journal of Chemistry 2026 Vol. 50 No. 23 P. 9749–9768
Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...
Added: June 3, 2026
Das A., Saikia J., Maji N. et al., ChemNanoMat 2026 Vol. 12 No. 5 Article e202500733
Developing efficient photoactive materials from bio-derived resources is vital yet challenging for achieving effective water splitting performance. In this work, nano carbon dots (CDs) of zero-dimensional (0D) were synthesized from papaya peel through a simple and eco-friendly process and subsequently anchored onto the two-dimensional (2D) layered structure of graphitic carbon nitride (g-C3N4, GCN) at various ...
Added: June 2, 2026
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 2026
Mikhail R. Samatov, Liu D., Emir S. Amirov et al., The Journal of Physical Chemistry Letters 2025 Vol. 16 No. 51 P. 13068–13074
Ion migration at grain boundaries (GBs) is a key issue leading to the performance degradation of metal halide perovskites (MHPs). Given the weak lattice interactions, the properties of MHPs are highly sensitive to external strain, which is inevitable in practical applications. Nevertheless, a fundamental understanding of the GB behavior under strain is still lacking. Using ...
Added: December 20, 2025
Samatov M., Liu D., Zhao L. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 50 P. 12362–12369
Metal halide perovskites are promising optoelectronic materials with excellent defect tolerance in carrier recombination, believed to arise largely from their unique soft lattices. However, weak lattice interactions also promote ion migration, leading to serious stability issues. Grain boundaries (GBs) have been experimentally identified as the primary migration channels, but the relevant mechanism remains elusive. Using ...
Added: November 21, 2024
Tan J., Jiang X., Liu D. et al., Journal of Chemical Physics 2024 Vol. 161 No. 14 Article 144307
Broadband blue emission in zero-dimensional perovskites have received considerable attention, which is very important for the realization of stable blue-light emitters, however, the underlying formation mechanism of blue emission remains unclear. Based on first-principles calculations, we have systematically studied the selftrapped excitons (STEs) behavior and luminescence properties in 0D-(DMA)4PbI6 perovskite materials. Our calculations show that low ...
Added: September 25, 2024
Liu D., Wang B., Wu Y. et al., Proceedings of the National Academy of Sciences of the United States of America 2024 Vol. 121 No. 36 Article e2403497121
Nonadiabatic molecular dynamics (NA-MD) is a powerful tool to model far-from-equilibrium processes, such as photochemical reactions and charge transport. NA-MD application to condensed phase has drawn tremendous attention recently for development of next-generation energy and optoelectronic materials. Studies of condensed matter allow one to employ efficient computational tools, such as density functional theory (DFT) and ...
Added: September 5, 2024
Nayak P. K., Perez C. M., Liu D. et al., Chemistry of Materials 2024 Vol. 36 No. 8 P. 3875–3885
Lead-free vacancy-ordered halide perovskites (VOHPs) are emerging as promising materials for environmentally friendly next-generation optoelectronic devices. However, a detailed atomistic understanding of charge carrier dynamics under ambient conditions ( 300 K) is lacking. Thus, attempts to refine the optoelectronic performance of VOHPs through material selection remain challenging. Here, we combine non-adiabatic molecular dynamics, time-domain density ...
Added: April 23, 2024
Jiang X., Tan J., Liu D. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 10 P. 2867–2875
The rapid recombination of photogenerated carriers heavily restrict the photocatalytic efficiency. Here, we propose a new strategy to improve catalytic efficiency based on ferroelectric van der Waals heterostructure (CuBiP2Se6/C2N). Combining density functional theory and nonadiabatic molecular dynamics (NAMD) method, we have systematically analyzed the ground state properties and carrier dynamics images in CuBiP2Se6/C2N heterostructure. Our ...
Added: March 5, 2024
Liu D., Wu Y., Mikhail R. Samatov et al., Chemistry of Materials 2024 Vol. 36 No. 6 P. 2898–2906
Grain boundaries (GBs) play an important role in determining optoelectronic properties of perovskites, requiring an atomistic understanding of the underlying mechanisms. Strain engineering is recently employed in perovskite solar cells, providing a novel perspective on the role of perovskite GBs. Here, we theoretically investigate the impact of axial strain on the geometric and electronic properties ...
Added: February 28, 2024
Wang B., Wu Y., Liu D. et al., The Journal of Physical Chemistry Letters 2023 Vol. 14 No. 37 P. 8289–8295
Nonadiabatic molecular dynamics provides essential insights into excited-state processes, but it is computationally intense and simplifications are needed. The classical path approximation provides critical savings. Still, long heating and equilibration steps are required. We demonstrate that practical results can be obtained with short, partially equilibrated ab initio trajectories. Once the system’s structure is adequate and essential fluctuations are sampled, ...
Added: September 7, 2023
Ran J., Wang B., Wu Y. et al., The Journal of Physical Chemistry Letters 2023 Vol. 14 No. 26 P. 6028–6036
Metal halide perovskites (MHPs) have attracted attention because of their high optoelectronic performance that is fundamentally rooted in the unusual properties of MHP defects. By developing an ab initio−based machine−learning force−field, we sample the structural dynamics of MHPs on a nanosecond time scale and show that halide vacancies create midgap trap states in the MHP ...
Added: June 14, 2023
Wu Y., Liu D., Chu W. et al., ACS Applied Materials & Interfaces 2022 Vol. 14 No. 50 P. 55753–55761
All-inorganic perovskites are promising candidates for solar energy and optoelectronic applications, despite their polycrystalline nature with a large density of grain boundaries (GBs) due to facile solution-processed fabrication. GBs exhibit complex atomistic structures undergoing slow rearrangements. By studying evolution of the Σ5(210) CsPbBr3 GB on a nanosecond timescale, comparable to charge carrier lifetimes, we demonstrate ...
Added: November 17, 2022